Mrv0541 05091313572D          

 30 33  0  0  0  0            999 V2000
    0.1616    4.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3028    5.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478    4.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377    3.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    4.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729    4.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    3.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    2.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    2.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256    3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    4.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135    3.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104    1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493    3.9658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8983    2.1297    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2423    2.6152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3571    3.3145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4620    2.5654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8059    3.0509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5544    1.6442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2741    2.4202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7965    5.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    2.9057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1817    3.3413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0544    2.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    1.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451    5.5491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 12  6  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 17  1  1  1  0  0  0
 17  7  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  6  0  0  0
 19 10  1  0  0  0  0
 19 15  1  0  0  0  0
 20  8  1  0  0  0  0
 20 17  1  6  0  0  0
 21  9  1  1  0  0  0
 22 11  1  1  0  0  0
 23 16  1  0  0  0  0
 24 21  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  6  0  0  0
 25  2  1  0  0  0  0
 25  3  1  0  0  0  0
 25 12  1  0  0  0  0
 26  4  1  1  0  0  0
 26 13  1  0  0  0  0
 26 18  1  0  0  0  0
 26 22  1  0  0  0  0
 27  5  1  6  0  0  0
 27 14  1  0  0  0  0
 27 20  1  0  0  0  0
 27 21  1  0  0  0  0
 19 28  1  6  0  0  0
 23 29  1  6  0  0  0
 30 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060138

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@H]3[C@@H](O)C[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H48O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h17-24,28-30H,6-16H2,1-5H3/t17-,18-,19+,20-,21-,22-,23+,24-,26-,27-/m1/s1

> <INCHI_KEY>
UROPIWALBBMYRP-GWEYAUKASA-N

> <FORMULA>
C27H48O3

> <MOLECULAR_WEIGHT>
420.6682

> <EXACT_MASS>
420.360345402

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
51.59620976489606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,7R,9S,10S,11R,14R,15R)-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9-diol

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
4.73858903

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.5307684666132

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.296339908541825

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4597188402349349

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
123.19509999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,7R,9S,10S,11R,14R,15R)-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9-diol

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0060138

> <GENERIC_NAME>
5beta-Cholestane-3alpha,7alpha,27-triol

$$$$